GENERAL INFO

Title: 000172996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 I 3 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -967.518846245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1922 -2.1088 0.6391 2.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3205 -187.1833 -177.8374 7.0776 -10.6996 -4.4471

JOB |

Energies

Energy Value Units
SCF Done: -967.518851439 Eh
Zero-point correction 0.238355 Eh
Thermal correction to Energy 0.262542 Eh
Thermal correction to Enthalpy 0.263486 Eh
Thermal correction to Gibbs Free Energy 0.175955 Eh
Sum of electronic and zero-point Energies -967.280496 Eh
Sum of electronic and thermal Energies -967.256310 Eh
Sum of electronic and thermal Enthalpies -967.255365 Eh
Sum of electronic and thermal Free Energies -967.342896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9669 1.9888 -0.0767 2.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8188 -185.0077 -177.0682 6.9778 16.5974 -1.9450

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